1-ethyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidin-3-amine

• ChemBase ID: 476570
• Molecular Formular: C16H23N5
• Molecular Mass: 285.38732
• Monoisotopic Mass: 285.19534576
• SMILES: n1(ncnc1)c1c(CNC2CN(CCC2)CC)cccc1
• Canonical SMILES: CCN1CCCC(C1)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C16H23N5/c1-2-20-9-5-7-15(11-20)18-10-14-6-3-4-8-16(14)21-13-17-12-19-21/h3-4,6,8,12-13,15,18H,2,5,7,9-11H2,1H3
• InChIKey: YLRUECLBCKQFFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidin-3-amine
• IUPAC Traditional name: 1-ethyl-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}piperidin-3-amine
• Synonyms: 1-ethyl-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]piperidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7075424
• LogD (pH = 7.4): -0.5152985
• Log P: 1.7719105
• Molar Refractivity: 86.8207 cm^3
• Polarizability: 33.597862 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.55
• LOG S: -2.45
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 5